ChemSpider 2D Image | 2-Phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline | C18H15N

2-Phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline

  • Molecular FormulaC18H15N
  • Average mass245.318 Da
  • Monoisotopic mass245.120453 Da
  • ChemSpider ID1014377

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Phenyl-5,6-dihydropyrrolo[2,1-a]isochinolin [German] [ACD/IUPAC Name]
2-Phényl-5,6-dihydropyrrolo[2,1-a]isoquinoléine [French] [ACD/IUPAC Name]
2-Phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline [ACD/IUPAC Name]
2-Phenyl-5,6-dihydro-pyrrolo[2,1-a]isoquinoline
Pyrrolo[2,1-a]isoquinoline, 5,6-dihydro-2-phenyl- [ACD/Index Name]
10174-47-7 [RN]
AGN-PC-0K1YOK
AKOS000638258
CHEMBL1619924
HMS1678E19
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13154087 [DBID]
BAS 01074141 [DBID]
ZINC00970847 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 457.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 230.5±25.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 79.3±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.19
    ACD/LogD (pH 5.5): 5.64
    ACD/BCF (pH 5.5): 11357.18
    ACD/KOC (pH 5.5): 27819.65
    ACD/LogD (pH 7.4): 5.64
    ACD/BCF (pH 7.4): 11357.18
    ACD/KOC (pH 7.4): 27819.65
    Polar Surface Area: 5 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 219.1±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-007  (Modified Grain method)
    Subcooled liquid VP: 7.8E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0487
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12868 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.361E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -4.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8135
   Biowin2 (Non-Linear Model)     :   0.8700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0367
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2373
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00104 Pa (7.8E-006 mm Hg)
  Log Koa (Koawin est  ): 10.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  0.00265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0944 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2976 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.450 (BCF = 2815)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1654  hours   (68.91 days)
    Half-Life from Model Lake : 1.817E+004  hours   (757.3 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0336          1.27         1000       
   Water     8.17            900          1000       
   Soil      49.6            1.8e+003     1000       
   Sediment  42.1            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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